A major unsolved challenge in theoretical physics concerns the description of quantum many-body systems, i.e. a large number of interacting particles that require a quantum mechanical treatment. The dimension of the linear space of quantum states... Read more

There is a strong pressure on chemical industry to develop low waste routes, with a minimum number of process steps, for production of high value chemicals. An important reaction is the activation of C-H bonds giving access to synthesize natural... Read more

Developing new steels is one of the most important driving forces for advancements in construction, medicine and the automotive industry. A promising approach is to add nitrogen. In conventional steel processing, nitrogen alloying is challenging due... Read more

The dispersion interaction is a weak (but omnipresent) force between molecules due to correlated zero-point motion of electrons in the different molecules. The classical example of dispersion forces in nature is the gecko climbing on smooth surfaces... Read more

As electrons in matter obey the laws of quantum mechanics, one should in principle solve the Schrödinger equation when performing molecular simulations. On the nanoscale (tracking thousands of atoms during multiple nanoseconds) this is completely... Read more

Thanks to recent advances in computational techniques and the growing access to high-performance computing facilities, computationally-aided design of materials has entered a promising era with seemingly unlimited possibilities. The Center for... Read more

Framework materials are not your everyday type of solids. They are entirely different from typical metals or ceramics, which all have one thing in common: at the atomic scale, they correspond to closely packed crystals. In contrast, framework... Read more

Aromatics are ubiquitous in hydrocarbon chemistry in zeolites. During alcohol conversion into hydrocarbons they can play an active or deactivating role in the hydrocarbon pool mechanism and during the catalytic cracking of alkanes and alkenes they... Read more

Crystalline, nanoporous materials such as metal-organic frameworks (MOFs) have been proposed for a variety of industrial applications, such as energy storage, gas separation, and the capture of greenhouse gases. These scaffold-like materials,... Read more

A major challenge in chemical industry nowadays is the design of catalysts that efficiently produce ethene and propene without suffering from rapid deactivation and allowing an excellent control of product selectivity. Such developments are needed... Read more

We are uniquely defined by our genome. Depending on the presence of different genes, it determines how we look and how we act. In the same way, materials are characterized by their electronic structure. The position of the electronic energy bands... Read more

Zeolite-catalyzed hydrocarbon cracking is widely applied in chemical industry for the production of transportation fuels and light olefins. Cracking of less valuable C4-C10 alkene fractions is particularly relevant for both classical petrochemical... Read more

Molecular crystals consist of a periodic stacking of molecules, bound by weak non-covalent forces: van der Waals, hydrogen bonds, etc. Still, these weak forces are strong enough, such that many molecular crystals are solid at room temperature. (... Read more

Many conversions in acid zeolites occur through carbenium ion intermediates. Alkene oligomerization or cracking and methanol-to-hydrocarbon (MTH) conversion are typical examples of complex conversions in which carbenium ions play a crucial role. The... Read more

Within the past few decades, the exponential growth of powerful computing resources has attributed to the increasing importance of computational physics, allowing to simulate larger systems at an increasingly higher accuracy. Within the field of... Read more

The iron-rich region of the Fe-Si phase diagram is of interest both to the planetology community and the materials engineering community. Indeed, the planet Mercury has a solid inner core that consists predominantly of iron, with some nickel, and a... Read more

Molecular Dynamics (MD) simulations of biological macromolecules are used extensively in academia and commercial research centers to simulate small (nanometer-scale) fragments of living organisms. In such a simulation, the trajectory of each atom... Read more